AngleCorrection6Potential

class AngleCorrection6Potential(particleType1, particleType2, particleType3, k0, k1, k2, k3, k4, k5, k6, costheta0, r_i=None, r_cut=None)

Constructor of the potential.

Parameters:

  • particleType1 (ParticleType or ParticleIdentifier) – Identifier of the first particle type.

  • particleType2 (ParticleType or ParticleIdentifier) – Identifier of the second particle type (central particle when calculating angles)

  • particleType3 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.

  • k0 (PhysicalQuantity of type energy) – Potential parameter.

  • k1 (PhysicalQuantity of type energy) – Potential parameter.

  • k2 (PhysicalQuantity of type energy) – Potential parameter.

  • k3 (PhysicalQuantity of type energy) – Potential parameter.

  • k4 (PhysicalQuantity of type energy) – Potential parameter.

  • k5 (PhysicalQuantity of type energy) – Potential parameter.

  • k6 (PhysicalQuantity of type energy) – Potential parameter.

  • costheta0 (float) – Potential parameter.

  • r_i (PhysicalQuantity of type length) – The inner cutoff radius (distance where the spline-smoothing starts).

  • r_cut (PhysicalQuantity of type length) – Cutoff radius

classmethod getAllParameterNames()

Return the names of all used parameters as a list.

getAllParameters()

Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()

Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)

Get the current value of the parameter parameterName.

setParameter(parameterName, value)

Set the parameter parameterName to the given value.

Parameters:

  • parameterName (str) – The name of the parameter that will be modified.

  • value – The new value that will be assigned to the parameter parameterName.

Notes

This potential calculates angle-correction terms of the following kind:

\[E_{ijk}(\theta_{ijk}, r_{ij}, r_{jk}) = \frac{1}{2} f_C(r_{ij}, r_{inner}, r_{cut}) f_C(r_{ik}, r_{inner}, r_{cut}) \sum_{d=0}^{6}k_d (\theta_{ijk} - \theta_0)^d ,\]

where \(f_C\) is a cosine-like cutoff function, which smoothly switches the potential to zero over a range between \(r_{inner}\) and \(r_{cut}\).